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Issue 4, 2014
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Hiking on the potential energy surface of a functional tyrosinase model – implications of singlet, broken-symmetry and triplet description

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Abstract

The singlet, open-shell singlet and triplet potential energy surfaces (PES) for the peroxo state of a catalytic functional tyrosinase model have been investigated by density functional theory calculations. The broken-symmetry solution exhibits considerable stabilisation over the whole PES but the importance of the triplet state is unravelled as well.

Graphical abstract: Hiking on the potential energy surface of a functional tyrosinase model – implications of singlet, broken-symmetry and triplet description

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Publication details

The article was received on 09 Sep 2013, accepted on 24 Oct 2013 and first published on 24 Oct 2013


Article type: Communication
DOI: 10.1039/C3CC46893C
Citation: Chem. Commun., 2014,50, 403-405
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    Hiking on the potential energy surface of a functional tyrosinase model – implications of singlet, broken-symmetry and triplet description

    A. Hoffmann and S. Herres-Pawlis, Chem. Commun., 2014, 50, 403
    DOI: 10.1039/C3CC46893C

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